dimethyl (5R,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate

C14H17NO5 — CID 769447

IUPACdimethyl (5R,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate
SMILESCOC(=O)c1[nH]c2c(c1C)C(=O)[C@H](C(=O)OC)[C@@H](C)C2
InChIInChI=1S/C14H17NO5/c1-6-5-8-10(12(16)9(6)13(17)19-3)7(2)11(15-8)14(18)20-4/h6,9,15H,5H2,1-4H3/t6-,9+/m0/s1
InChIKeySASYJEBNAJSAMZ-IMTBSYHQSA-N
MW279.29 g/mol
LogP1.27
Rot. Bonds2

About dimethyl (5R,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate

dimethyl (5R,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate (PubChem CID 769447) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is dimethyl (5R,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5R,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate
PubChem CID769447
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namedimethyl (5R,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate
SMILESCOC(=O)c1[nH]c2c(c1C)C(=O)[C@H](C(=O)OC)[C@@H](C)C2
InChIInChI=1S/C14H17NO5/c1-6-5-8-10(12(16)9(6)13(17)19-3)7(2)11(15-8)14(18)20-4/h6,9,15H,5H2,1-4H3/t6-,9+/m0/s1
InChIKeySASYJEBNAJSAMZ-IMTBSYHQSA-N
XLogP1.27
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (5R,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate?
The IUPAC name of dimethyl (5R,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate (CID 769447) is dimethyl (5R,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate.
What is the SMILES notation for dimethyl (5R,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate?
The canonical SMILES for dimethyl (5R,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate is COC(=O)c1[nH]c2c(c1C)C(=O)[C@H](C(=O)OC)[C@@H](C)C2.
What is the InChIKey of dimethyl (5R,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate?
The InChIKey is SASYJEBNAJSAMZ-IMTBSYHQSA-N. The full InChI is InChI=1S/C14H17NO5/c1-6-5-8-10(12(16)9(6)13(17)19-3)7(2)11(15-8)14(18)20-4/h6,9,15H,5H2,1-4H3/t6-,9+/m0/s1.
What are the key properties of dimethyl (5R,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate?
dimethyl (5R,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate has a molecular weight of 279.29 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5R,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate is sourced from PubChem (CID 769447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).